NAME

       sc::GuessMolecularHessian - GuessMolecularHessian is an implementation of MolecularHessian
       that estimates the hessian based on the internal coordinates.

SYNOPSIS

       #include <hess.h>

       Inherits sc::MolecularHessian.

   Public Member Functions
       GuessMolecularHessian (const Ref< KeyVal > &)
           The GuessMolecularHessian KeyVal constructor is used to generate a
           GuessMolecularHessian object from the input.
       GuessMolecularHessian (StateIn &)
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that
           the StateIn CTOR initializes them.
       RefSymmSCMatrix cartesian_hessian ()
           Return the hessian in cartesian coordinates.

   Protected Attributes
       Ref< MolecularCoor > coor_

   Additional Inherited Members

Detailed Description

       GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian
       based on the internal coordinates.

Constructor & Destructor Documentation

   sc::GuessMolecularHessian::GuessMolecularHessian (const Ref< KeyVal > &)
       The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian
       object from the input. It reads the keywords below.

       KeywordTypeDefaultDescription coorMolecularCoornoneThis gives the MolecularCoor object
       that is used to generate the guess hessian. It does not have to be the same MolecularCoor
       object that is used to optimize the molecule.

Member Function Documentation

   void sc::GuessMolecularHessian::save_data_state (StateOut &) [virtual]
       Save the base classes (with save_data_state) and the members in the same order that the
       StateIn CTOR initializes them. This must be implemented by the derived class if the class
       has data.

       Reimplemented from sc::MolecularHessian.

Author

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